Chlorine in PDB 5nfh: Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor

All present enzymatic activity of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor:
6.1.1.10;

The structure of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor, PDB code: 5nfh was solved by D.A.Robinson, T.C.Eadsforth, S.M.Shepherd, L.S.Torrie, M.De Rycker, I.H.Gilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.090, 105.985, 207.071, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 23

The binding sites of Chlorine atom in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor (pdb code 5nfh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor, PDB code: 5nfh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl803 b:58.4 occ:1.00 CL1 B:8W2803 0.0 58.4 1.0 CAU B:8W2803 1.7 48.1 1.0 CBA B:8W2803 2.6 49.5 1.0 CAH B:8W2803 2.7 45.7 1.0 CAJ B:8W2803 3.0 49.9 1.0 CE3 B:TRP474 3.7 44.9 1.0 CD2 B:PHE522 3.8 39.4 1.0 CB B:PHE522 3.8 36.6 1.0 CAZ B:8W2803 3.9 53.3 1.0 CG B:PHE522 3.9 38.1 1.0 CAT B:8W2803 4.0 43.8 1.0 CZ3 B:TRP474 4.0 42.2 1.0 CG2 B:VAL473 4.1 53.7 1.0 CG B:LEU478 4.2 34.3 1.0 CAV B:8W2803 4.3 57.3 1.0 CD1 B:LEU478 4.4 33.7 1.0 CAI B:8W2803 4.4 45.9 1.0 O B:VAL473 4.5 37.8 1.0 CB B:ALA477 4.5 38.7 1.0 CA B:TRP474 4.5 41.3 1.0 CE2 B:PHE522 4.5 40.0 1.0 CD2 B:LEU478 4.7 34.9 1.0 NAR B:8W2803 4.8 56.9 1.0 C B:VAL473 4.8 43.1 1.0 CD1 B:PHE522 4.8 41.4 1.0 N B:TRP474 4.9 42.3 1.0 CD2 B:TRP474 4.9 42.5 1.0

Chlorine binding site 2 out of 2 in the Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Methionyl-Trna Synthetase in Complex with A Quinazolinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl803 b:43.8 occ:1.00 CL2 B:8W2803 0.0 43.8 1.0 CAT B:8W2803 1.6 43.8 1.0 CAH B:8W2803 2.6 45.7 1.0 CAI B:8W2803 2.6 45.9 1.0 OH B:TYR481 3.2 24.4 1.0 CG1 B:ILE248 3.6 34.8 1.0 N B:ILE248 3.7 34.5 1.0 NE2 B:HIS523 3.8 30.2 1.0 CAZ B:8W2803 3.8 53.3 1.0 CZ B:TYR481 3.8 26.3 1.0 CAU B:8W2803 3.9 48.1 1.0 CE1 B:HIS523 3.9 29.9 1.0 O B:ALA477 4.1 33.9 1.0 ND2 B:ASN480 4.2 37.7 1.0 CA B:PRO247 4.2 34.2 1.0 CE2 B:TYR481 4.2 28.1 1.0 CBA B:8W2803 4.3 49.5 1.0 CD1 B:ILE248 4.3 34.3 1.0 CB B:PRO247 4.4 33.6 1.0 C B:PRO247 4.4 33.4 1.0 C B:ALA477 4.4 35.5 1.0 CB B:ALA477 4.6 38.7 1.0 CE1 B:TYR481 4.6 26.9 1.0 O B:ILE248 4.6 34.0 1.0 CB B:ILE248 4.7 34.0 1.0 CA B:ILE248 4.7 33.2 1.0 CA B:LEU478 4.7 34.8 1.0 N B:LEU478 4.8 35.5 1.0 CD2 B:LEU478 4.8 34.9 1.0

L.S.Torrie, S.Brand, D.A.Robinson, E.J.Ko, L.Stojanovski, F.R.C.Simeons, S.Wyllie, J.Thomas, L.Ellis, M.Osuna-Cabello, O.Epemolu, A.Nuhs, J.Riley, L.Maclean, S.Manthri, K.D.Read, I.H.Gilbert, A.H.Fairlamb, M.De Rycker. Chemical Validation of Methionyl-Trna Synthetase As A Druggable Target in Leishmania Donovani. Acs Infect Dis V. 3 718 2017.
ISSN: ESSN 2373-8227
PubMed: 28967262
DOI: 10.1021/ACSINFECDIS.7B00047